17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-palmitate

Base Information

• Chemical Name: 17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-palmitate
• CAS No.: 81910-31-8
• Molecular Formula: C37H58 O6
• Molecular Weight: 598.85282
• European Community (EC) Number: 279-849-6
• DSSTox Substance ID: DTXSID901002305
• Nikkaji Number: J296.135K
• Wikidata: Q82996441
• Mol file: 81910-31-8.mol

Synonyms:81910-31-8;EINECS 279-849-6;17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-palmitate;DTXSID901002305;17-hydroxy-3,11,20-trioxopregn-4-en-21-yl hexadecanoate;17-Hydroxy-21-[(1-oxohexadecyl)oxy]pregn-4-ene-3,11,20-trione

Chemical Property of 17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-palmitate

Chemical Property:

• Vapor Pressure: 5.31E-23mmHg at 25°C
• Boiling Point: 705.4°C at 760 mmHg
• PKA: 12.23±0.60(Predicted)
• Flash Point: 210.4°C
• PSA: 97.74000
• Density: 1.1g/cm³
• LogP: 8.02200
• XLogP3: 9.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 18
• Exact Mass: 598.42333957
• Heavy Atom Count: 43
• Complexity: 1050

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

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